(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide

C20H17N5O4 — CID 2334439

IUPAC(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC[C@H](C(=O)NC(N)=Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N5O4/c1-2-14(25-17(27)11-7-3-4-8-12(11)18(25)28)16(26)23-19(21)24-20-22-13-9-5-6-10-15(13)29-20/h3-10,14H,2H2,1H3,(H3,21,22,23,24,26)/t14-/m1/s1
InChIKeyAEIWCNLPEWHVOD-CQSZACIVSA-N
MW391.39 g/mol
LogP1.97
Rot. Bonds4

About (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide

(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 2334439) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID2334439
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC[C@H](C(=O)NC(N)=Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N5O4/c1-2-14(25-17(27)11-7-3-4-8-12(11)18(25)28)16(26)23-19(21)24-20-22-13-9-5-6-10-15(13)29-20/h3-10,14H,2H2,1H3,(H3,21,22,23,24,26)/t14-/m1/s1
InChIKeyAEIWCNLPEWHVOD-CQSZACIVSA-N
XLogP1.97
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
CID 143519913
(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
CID 139910601

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide (CID 2334439) is (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide is CC[C@H](C(=O)NC(N)=Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is AEIWCNLPEWHVOD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-2-14(25-17(27)11-7-3-4-8-12(11)18(25)28)16(26)23-19(21)24-20-22-13-9-5-6-10-15(13)29-20/h3-10,14H,2H2,1H3,(H3,21,22,23,24,26)/t14-/m1/s1.
What are the key properties of (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide?
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 391.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 2334439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).